2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
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Identification
- Generic Name
- 2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide
- DrugBank Accession Number
- DB06997
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 422.3842
Monoisotopic: 422.119046808 - Chemical Formula
- C22H16F2N4O3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHepatocyte growth factor receptor Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-acyl-phenylureas. These are urea derivatives where one nitrogen atom of the urea group is linked to a phenyl group and the other is acylated.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- N-phenylureas
- Direct Parent
- N-acyl-phenylureas
- Alternative Parents
- Diarylethers / Phenylacetamides / Pyrrolopyridines / Phenoxy compounds / Phenol ethers / Fluorobenzenes / N-acyl ureas / Aryl fluorides / Pyridines and derivatives / Pyrroles show 9 more
- Substituents
- Aromatic heteropolycyclic compound / Aryl fluoride / Aryl halide / Azacycle / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative / Diaryl ether / Dicarboximide / Ether show 23 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BMPOCDJEXAXXEZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)
- IUPAC Name
- 1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea
- SMILES
- FC1=CC=C(CC(=O)NC(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CN4)C=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11560856
- PubChem Substance
- 99443468
- ChemSpider
- 9735630
- BindingDB
- 50271895
- ChEMBL
- CHEMBL503090
- ZINC
- ZINC000016052749
- PDBe Ligand
- 320
- PDB Entries
- 3ctj
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0021 mg/mL ALOGPS logP 3.99 ALOGPS logP 3.73 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 11.32 Chemaxon pKa (Strongest Basic) 4.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 96.11 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.44 m3·mol-1 Chemaxon Polarizability 39.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9936 Blood Brain Barrier + 0.9857 Caco-2 permeable - 0.6188 P-glycoprotein substrate Non-substrate 0.5539 P-glycoprotein inhibitor I Non-inhibitor 0.5761 P-glycoprotein inhibitor II Non-inhibitor 0.7814 Renal organic cation transporter Non-inhibitor 0.8114 CYP450 2C9 substrate Non-substrate 0.7709 CYP450 2D6 substrate Non-substrate 0.8325 CYP450 3A4 substrate Non-substrate 0.5408 CYP450 1A2 substrate Non-inhibitor 0.5561 CYP450 2C9 inhibitor Non-inhibitor 0.5133 CYP450 2D6 inhibitor Non-inhibitor 0.8269 CYP450 2C19 inhibitor Non-inhibitor 0.5756 CYP450 3A4 inhibitor Non-inhibitor 0.7821 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7272 Ames test Non AMES toxic 0.7719 Carcinogenicity Non-carcinogens 0.8427 Biodegradation Not ready biodegradable 0.9974 Rat acute toxicity 2.6074 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8964 hERG inhibition (predictor II) Non-inhibitor 0.8187
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00dr-0960700000-ac90040291094253de92 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6490100000-218a52dbc0c7b38c8494 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000x-9810100000-b67e521273f5d16a107f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ei-1920300000-b9e7520175be30783444 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9300000000-9d4a7431326a79a421a5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2900100000-a9bcf166929b08b63af8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 196.17198 predictedDeepCCS 1.0 (2019) [M+H]+ 198.56754 predictedDeepCCS 1.0 (2019) [M+Na]+ 204.63759 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsHepatocyte growth factor receptor
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein tyrosine kinase activity
- Specific Function
- Receptor tyrosine kinase that transduces signals from the extracellular matrix into the cytoplasm by binding to hepatocyte growth factor/HGF ligand. Regulates many physiological processes including...
- Gene Name
- MET
- Uniprot ID
- P08581
- Uniprot Name
- Hepatocyte growth factor receptor
- Molecular Weight
- 155540.035 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52